6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid

C22H23NO7S — CID 25064336

IUPAC6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCOCC1(C(=O)c2cc(OC)c(OC)c(OC)c2)CC(c2nccs2)=CC=C1C(=O)O
InChIInChI=1S/C22H23NO7S/c1-27-12-22(11-13(20-23-7-8-31-20)5-6-15(22)21(25)26)19(24)14-9-16(28-2)18(30-4)17(10-14)29-3/h5-10H,11-12H2,1-4H3,(H,25,26)
InChIKeySZIDBEQSEOHIEG-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.48
Rot. Bonds9

About 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid

6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 25064336) has the molecular formula C22H23NO7S and a molecular weight of 445.49 g/mol. Its IUPAC name is 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID25064336
Molecular FormulaC22H23NO7S
Molecular Weight445.49 g/mol
Exact Mass445.12
IUPAC Name6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid
SMILESCOCC1(C(=O)c2cc(OC)c(OC)c(OC)c2)CC(c2nccs2)=CC=C1C(=O)O
InChIInChI=1S/C22H23NO7S/c1-27-12-22(11-13(20-23-7-8-31-20)5-6-15(22)21(25)26)19(24)14-9-16(28-2)18(30-4)17(10-14)29-3/h5-10H,11-12H2,1-4H3,(H,25,26)
InChIKeySZIDBEQSEOHIEG-UHFFFAOYSA-N
XLogP3.48
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoic acid
CID 66987615
[2-hydroxy-4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987669
methoxymethyl 4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)benzoate
CID 66987663
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[(3,4,5-trimethoxybenzoyl)amino]thiophene-2-carboxylic acid
CID 16774257
[[4-(1,3-thiazol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methylidene]hydrazine
CID 174698033
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28739
5-methoxy-2-(1,3-thiazol-2-yl)benzoic acid
CID 171617965
[5-(1,3-thiazol-2-yl)-2-(1,2,4-triazol-1-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 46929432
4-methoxy-3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]benzoic acid
CID 79737424
2-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]acetic acid
CID 13320599
N-[4-(1,3-thiazol-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl]methanesulfonamide
CID 25067022

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid (CID 25064336) is 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid is COCC1(C(=O)c2cc(OC)c(OC)c(OC)c2)CC(c2nccs2)=CC=C1C(=O)O.
What is the InChIKey of 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is SZIDBEQSEOHIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7S/c1-27-12-22(11-13(20-23-7-8-31-20)5-6-15(22)21(25)26)19(24)14-9-16(28-2)18(30-4)17(10-14)29-3/h5-10H,11-12H2,1-4H3,(H,25,26).
What are the key properties of 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid?
6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-4-(1,3-thiazol-2-yl)-6-(3,4,5-trimethoxybenzoyl)cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 25064336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).